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N#CC(C#N)c1c2cc3ccc(-c4cc(-c5ccccc5)c(-c5sc(-c6ccc7cc8c(C(C#N)C#N)c9ccccc9c-8o[s+]67)cc5-c5ccccc5)s4)[s+]3oc-2c2ccccc12
N#CC(C#N)c1c2cc3ccc(-c4cc(-c5ccccc5)c(-c5sc(-c6ccc7cc8c(C(C#N)C#N)c9ccccc9c-8o[s+]67)cc5-c5ccccc5)s4)[s+]3oc-2c2ccccc12
Optimized 10
N#CC(O)c1ccccc1C(=O)c1ccc2ccc3c(-c4cc5c(oc4=O)=C(c4ccccc4)C[C@H](c4ccccc4)CC=5)c2c1C=Cc1ccccc1-3
C49H33NO4
MolWeight699.81
TPSA91.3
logP8.96
QED0.14
SAscore5.02
Similarity0.34
Cc1cccc2ccc3c(cc-2sc1-c1cc[s+]2c(C(C#N)C#N)ccc2c2ccc4ccn[s+]4c2c1)cc1ccccn13
C37H24N4S3+2
MolWeight620.83
TPSA64.88
logP11.0
QED0.18
SAscore5.11
Similarity0.32
C=CCC(C)c1cccc2c1-c1ccc(-c3ccc(C=NN=c4cc5ccccc5c(C=C)n4-c4ccccc4)c(-c4ccccc4)c3)cc1[N+]2=O
C47H37N4O+
MolWeight673.84
TPSA49.73
logP11.8
QED0.07
SAscore4.18
Similarity0.31
N#Cc1c(-c2cccs2)cc(C2=S=c3c(=Cc4ccccc4)n(c4cc5ccccc5cc34)C2C#N)c2ccccc12
C37H21N3S2
MolWeight571.73
TPSA52.51
logP8.66
QED0.2
SAscore4.79
Similarity0.31
O=C(O)CC(C1=CC=C1)c1cccc(C2=CC3=CC(=O)OC3=C2c2cc(=O)oc3ccc(-c4cccc5ccccc45)c(-c4ccccc4)c23)c1
C45H28O6
MolWeight664.71
TPSA93.81
logP9.63
QED0.13
SAscore4.01
Similarity0.31
CC(C)c1sc(C(=N)O)c2c1C1=C(C=C(c3ccccc3)C(C(O)c3ccccc3)=C2c2ccccc2)O[SH](O)c2ccccc21
C39H33NO4S2
MolWeight643.83
TPSA93.77
logP9.93
QED0.07
SAscore4.55
Similarity0.3
CC1=CC=CC=C(c2ccc3ccccc3c2)C=CC[SH](c2ccccc2C=CC=C(O)c2cc(-c3cccc4ccccc34)ccc2C#N)c2ccccc21
C53H41NOS
MolWeight739.98
TPSA44.02
logP14.18
QED0.1
SAscore4.81
Similarity0.3
CC=CC=CC(O)(c1cc(-c2ccccc2)ccc1-c1ccc2c(c1)-c1cc-2cccncc(C#N)n1)c1c(C#N)c(C#N)c2ccc3ccc[nH]c3c12
C47H30N6O
MolWeight694.8
TPSA133.17
logP10.2
QED0.17
SAscore5.31
Similarity0.29
CCC(C)Cc1cc(C(=N)O)c2cc(-c3ccc(-c4ccccc4)cc3C(O)(c3ccccc3)C3c4ccc(C#N)cc4N3CC#N)ccc2c1
C45H38N4O2
MolWeight666.82
TPSA115.13
logP9.84
QED0.08
SAscore4.31
Similarity0.28
C=CCCCc1ccccc1C=c1ccccc1=C(C)c1cc2cc3cc4ccccc5ccccc5c5ncccc5c4oc-3c2n1C=C
C47H38N2O
MolWeight646.83
TPSA30.96
logP10.97
QED0.13
SAscore4.05
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)893.11
???
Molecular Refractivity (MR)260.986
???
Volume740
???
Density1.207
???
pKa5.775
???
Check Acidbase
???
nHA8
???
nHD0
???
nRot7
???
nRing12
???
MaxRing16
???
nHet10
???
fChar2
???
nRig64
???
Flexibility0.109
???
Stereo Centers2
???
TPSA121.44
???
logS-7.655
???
logP16.509
???
Medicinal Chemistry
QED0.147
???
SAscore5.394
???
SCscore4.445
???
Fsp30.037
???
NPscore-0.101
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.967
???
MDCK Permeability-4.4e-06
???
Pgp-inhibitor-
???
Pgp-substrate+++
???
HIA-
???
F20%--
???
F30%---
???
Distribution
PPB100.000%
???
VD0.297
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL2.303
???
T1/20.15
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.101
???
IGC502.154
???
LC50FM6.123
???
LC50DM4.066
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR--
???
NR-Aromatase-
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE-
???
SR-ATAD5---
???
SR-HSE-
???
SR-MMP+++
???
SR-p53+++
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor--
???